MMsINC Database Search


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MMsINC code: MMs00983198

Type: Neutral
Formula: C₂₁H₁₉NO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCc1ccc(cc1)C)cccc3C

InChI:

InChI=1/C21H19NO2S/c1-13-6-8-15(9-7-13)11-22-21(23)18-10-16-12-24-17-5-3-4-14(2)19(17)20(16)25-18/h3-10H,11-12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4528 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -6.62138	SlogP: 5.38714	Reactive groups: 0

Topological Properties
Globularity: 0.0349788	Sterimol/B1: 3.0991	Sterimol/B2: 3.54767	Sterimol/B3: 3.77914
Sterimol/B4: 7.45634	Sterimol/L: 18.2166

Surface and Volume Properties
Accessible surface: 624.416	Positive charged surface: 362.06	Negative charged surface: 262.356	Volume: 336.125
Hydrophobic surface: 550.04	Hydrophilic surface: 74.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.